CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179948 (95869)

Formula C₈H₁₆O₂

MW 144.21

InChIKey HQLKZWRSOHTERR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 1.9857

PSA 26.3

MR 41.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.26195

PM7_Total_Energy_ev -1790.19483

PM7_Electronic_Energy_ev -9543.71227

PM7_Dipole_Debye 2.26489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.773

PM7_LUMO_Energy_ev 1.052

PM7_COSMO_Area_square_ang 199.72

PM7_COSMO_Volue_cubic_ang 205.31

PM7_Electron_Affinity_ev -1.052

PM7_Ionization_Energy_ev 10.773

PM7_Energy_Gap_ev 11.825

PM7_Global_Hardness_ev 5.9125

PM7_Global_Softness_ev 0.16913319238900634

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.478125

PM7_Electrophilicity_ev 1.9978401902748415

OPENEYE_Name 2-ethylbutyl acetate

SMILES C(=O)(C)OCC(CC)CC

Canonical_SMILES CCC(COC(=O)C)CC

InChI 1/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3

InChI_3D 1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3

AuxInfo 1/0/N:3,4,2,5,6,7,1,8,9,10/E:(1,2)(4,5)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s5s6s7;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2.5,2.866,0;-4.5,.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-3,1.866,0;-2,1.866,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI179948

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	HQLKZWRSOHTERR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	1.9857
PSA	26.3
MR	41.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.26195
PM7_Total_Energy_ev	-1790.19483
PM7_Electronic_Energy_ev	-9543.71227
PM7_Dipole_Debye	2.26489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.773
PM7_LUMO_Energy_ev	1.052
PM7_COSMO_Area_square_ang	199.72
PM7_COSMO_Volue_cubic_ang	205.31
PM7_Electron_Affinity_ev	-1.052
PM7_Ionization_Energy_ev	10.773
PM7_Energy_Gap_ev	11.825
PM7_Global_Hardness_ev	5.9125
PM7_Global_Softness_ev	0.16913319238900634
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.478125
PM7_Electrophilicity_ev	1.9978401902748415
OPENEYE_Name	2-ethylbutyl acetate
SMILES	C(=O)(C)OCC(CC)CC
Canonical_SMILES	CCC(COC(=O)C)CC
InChI	1/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-8(5-2)6-10-7(3)9/h8H,4-6H2,1-3H3
AuxInfo	1/0/N:3,4,2,5,6,7,1,8,9,10/E:(1,2)(4,5)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s5s6s7;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-2.5,2.866,0;-4.5,.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-3,1.866,0;-2,1.866,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI179948
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179948.sdf